ACCESSION: MSBNK-Eawag-EQ311905
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3119
CH$NAME: Vinclozolin
CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9Cl2NO3
CH$EXACT_MASS: 284.99595
CH$SMILES: O=C2OC(C(=O)N2c1cc(Cl)cc(Cl)c1)(\C=C)C
CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
CH$LINK: CAS
50471-44-8
CH$LINK: KEGG
C10981
CH$LINK: PUBCHEM
CID:39676
CH$LINK: INCHIKEY
FSCWZHGZWWDELK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
36278
CH$LINK: COMPTOX
DTXSID4022361
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 205.9771
MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0900000000-874256a8d25c5b6abdeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9996 C2H4Cl+ 1 62.9996 -0.7
71.0491 C4H7O+ 1 71.0491 -0.16
75.0228 C6H3+ 1 75.0229 -1.15
81.0699 C6H9+ 1 81.0699 0.41
91.0542 C7H7+ 1 91.0542 0.15
93.0698 C7H9+ 1 93.0699 -0.39
98.9841 CH4ClO3+ 1 98.9843 -2.3
102.0465 C8H6+ 1 102.0464 0.77
104.0495 C7H6N+ 1 104.0495 -0.15
108.0443 C6H6NO+ 1 108.0444 -1.11
110.9996 C6H4Cl+ 1 110.9996 0.23
115.0542 C9H7+ 1 115.0542 -0.67
116.062 C9H8+ 1 116.0621 -0.27
117.0698 C9H9+ 1 117.0699 -0.57
120.0443 C7H6NO+ 1 120.0444 -1.08
129.0102 C6H6ClO+ 2 129.0102 -0.15
130.0401 C7H4N3+ 1 130.04 0.97
130.0651 C9H8N+ 1 130.0651 -0.43
137.0151 C8H6Cl+ 1 137.0153 -1.05
138.0104 C7H5ClN+ 2 138.0105 -0.68
139.0183 C7H6ClN+ 2 139.0183 -0.49
140.0495 C10H6N+ 1 140.0495 0.03
141.0572 C10H7N+ 1 141.0573 -0.43
142.0651 C10H8N+ 1 142.0651 0.17
143.0729 C10H9N+ 1 143.073 -0.14
144.0807 C10H10N+ 1 144.0808 -0.25
145.0648 C10H9O+ 1 145.0648 -0.08
146.9761 C6H5Cl2+ 1 146.9763 -1.03
149.0153 C9H6Cl+ 1 149.0153 -0.03
150.0231 C9H7Cl+ 1 150.0231 -0.06
151.0183 C8H6ClN+ 2 151.0183 -0.12
151.0309 C9H8Cl+ 1 151.0309 -0.03
154.0652 C11H8N+ 1 154.0651 0.35
155.0603 C10H7N2+ 1 155.0604 -0.22
158.9763 C7H5Cl2+ 1 158.9763 0.37
161.0028 C9H4ClN+ 2 161.0027 1
162.0104 C9H5ClN+ 2 162.0105 -0.51
162.023 C10H7Cl+ 1 162.0231 -0.55
163.0183 C9H6ClN+ 2 163.0183 0.01
164.0261 C9H7ClN+ 2 164.0262 -0.57
165.034 C9H8ClN+ 2 165.034 0.01
169.0523 C11H7NO+ 1 169.0522 0.38
170.0601 C11H8NO+ 1 170.06 0.35
170.9763 C8H5Cl2+ 1 170.9763 0.11
171.9717 C7H4Cl2N+ 2 171.9715 0.87
172.0759 C11H10NO+ 1 172.0757 1.39
172.9666 C9ClNO+ 1 172.9663 1.95
173.9872 C7H6Cl2N+ 2 173.9872 -0.12
174.9712 C7H5Cl2O+ 1 174.9712 -0.21
176.026 C10H7ClN+ 1 176.0262 -0.81
177.0339 C10H8ClN+ 1 177.034 -0.73
178.0417 C10H9ClN+ 1 178.0418 -0.75
179.0495 C10H10ClN+ 1 179.0496 -0.66
180.0212 C9H7ClNO+ 2 180.0211 0.57
184.9797 C8H5Cl2N+ 2 184.9794 1.81
184.9919 C9H7Cl2+ 1 184.9919 -0.23
185.9872 C8H6Cl2N+ 2 185.9872 0.26
187.0182 C11H6ClN+ 1 187.0183 -0.58
187.9663 C7H4Cl2NO+ 2 187.9664 -0.67
188.0707 C11H10NO2+ 1 188.0706 0.24
194.0365 C10H9ClNO+ 1 194.0367 -1.02
195.9715 C9H4Cl2N+ 2 195.9715 -0.26
196.9918 C10H7Cl2+ 1 196.9919 -0.72
197.9872 C9H6Cl2N+ 2 197.9872 -0.11
199.9664 C8H4Cl2NO+ 2 199.9664 -0.43
204.021 C11H7ClNO+ 1 204.0211 -0.14
205.0289 C11H8ClNO+ 1 205.0289 -0.06
206.0369 C11H9ClNO+ 1 206.0367 1.03
207.0446 C11H10ClNO+ 1 207.0445 0.42
212.0028 C10H8Cl2N+ 1 212.0028 -0.1
213.9821 C9H6Cl2NO+ 2 213.9821 0.02
214.0183 C10H10Cl2N+ 1 214.0185 -0.94
217.9771 C8H6Cl2NO2+ 2 217.977 0.64
221.9871 C11H6Cl2N+ 1 221.9872 -0.18
223.0394 C11H10ClNO2+ 1 223.0395 -0.21
224.0023 C11H8Cl2N+ 1 224.0028 -2.28
226.9896 C10H7Cl2NO+ 1 226.9899 -1.32
239.9971 C11H8Cl2NO+ 1 239.9977 -2.52
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
62.9996 10646.8 4
71.0491 7413.3 3
75.0228 2496.8 1
81.0699 6197.1 2
91.0542 9722.7 3
93.0698 2601 1
98.9841 10693.7 4
102.0465 10292.2 4
104.0495 24029.7 9
108.0443 3227.5 1
110.9996 5583.3 2
115.0542 41408.8 16
116.062 18544.9 7
117.0698 18924.8 7
120.0443 7770.1 3
129.0102 15242.1 6
130.0401 7816.9 3
130.0651 14278.4 5
137.0151 3137.9 1
138.0104 37871.9 15
139.0183 64924.1 26
140.0495 25562 10
141.0572 27712.9 11
142.0651 55305.1 22
143.0729 165556.2 67
144.0807 581843.5 238
145.0648 28372.6 11
146.9761 19803.1 8
149.0153 51164.7 20
150.0231 39996.2 16
151.0183 71806.8 29
151.0309 9078.6 3
154.0652 9995.2 4
155.0603 16438.6 6
158.9763 2545.7 1
161.0028 6074 2
162.0104 6906.3 2
162.023 30760.7 12
163.0183 2940.5 1
164.0261 551263 225
165.034 7864.1 3
169.0523 24013.9 9
170.0601 60616.8 24
170.9763 9428.4 3
171.9717 10979.9 4
172.0759 5638.2 2
172.9666 2843 1
173.9872 2439179.8 999
174.9712 17408.9 7
176.026 38995.5 15
177.0339 153684 62
178.0417 274824 112
179.0495 129083.8 52
180.0212 2499.7 1
184.9797 27754.5 11
184.9919 50819.5 20
185.9872 12433.2 5
187.0182 35677.8 14
187.9663 12902.9 5
188.0707 78819.5 32
194.0365 8939.3 3
195.9715 19295.7 7
196.9918 5485.4 2
197.9872 83108.7 34
199.9664 97582.3 39
204.021 35279.7 14
205.0289 15866.7 6
206.0369 11433.2 4
207.0446 20609.8 8
212.0028 104787.2 42
213.9821 21382.2 8
214.0183 8489.8 3
217.9771 63373.1 25
221.9871 78066.1 31
223.0394 6971.7 2
224.0023 11952.6 4
226.9896 2822.5 1
239.9971 9581.5 3
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